(S)-N-(2-(3-CHLOROPHENYL)-4-(2-METHYL-3-OXOSPIRO[ISOINDOLINE-1,4'-PIPERIDINE]-1'-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WFIFDHURFZVODR-XMMPIXPASA-N
Smiles CN(C[C@@H](CCN1CCC2(CC1)N(C)C(=O)c3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5
InChI
InChI=1S/C30H34ClN3O3S/c1-32(38(36,37)26-11-4-3-5-12-26)22-24(23-9-8-10-25(31)21-23)15-18-34-19-16-30(17-20-34)28-14-7-6-13-27(28)29(35)33(30)2/h3-14,21,24H,15-20,22H2,1-2H3/t24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H34ClN3O3S
Molecular Weight 552.13
AlogP 4.39
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 69.31
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 1499.68 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1499.68 - - -

Cross References

Resources Reference
ChEMBL CHEMBL83745
PubChem 5481716
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